Hexacyanobenzene (C$_{2}$N) Structure: A2B_cP72_205_2d_d-001
| Prototype | C$_{2}$N |
| AFLOW prototype label | A2B_cP72_205_2d_d-001 |
| Mineral name | hexacyanobenzene |
| ICSD | 30814 |
| CCDC | 1118130 |
| Pearson symbol | cP72 |
| Space group number | 205 |
| Space group symbol | $Pa\overline{3}$ |
| AFLOW prototype command |
aflow --proto=A2B_cP72_205_2d_d-001
--params=$a, \allowbreak x_{1}, \allowbreak y_{1}, \allowbreak z_{1}, \allowbreak x_{2}, \allowbreak y_{2}, \allowbreak z_{2}, \allowbreak x_{3}, \allowbreak y_{3}, \allowbreak z_{3}$ |
- We use the
High angle
measurements of (Dr"{u}ck, 1984).
\[ \begin{array}{ccc}
\mathbf{a_{1}}&=&a \,\mathbf{\hat{x}}\\\mathbf{a_{2}}&=&a \,\mathbf{\hat{y}}\\\mathbf{a_{3}}&=&a \,\mathbf{\hat{z}}
\end{array}\]
Basis vectors
| Lattice coordinates | Cartesian coordinates | Wyckoff position | Atom type | |||
|---|---|---|---|---|---|---|
| $\mathbf{B_{1}}$ | = | $x_{1} \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}+a y_{1} \,\mathbf{\hat{y}}+a z_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{2}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{1} \,\mathbf{\hat{y}}+a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{3}}$ | = | $- x_{1} \, \mathbf{a}_{1}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}+a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{4}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a z_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{5}}$ | = | $z_{1} \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}+y_{1} \, \mathbf{a}_{3}$ | = | $a z_{1} \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}+a y_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{6}}$ | = | $\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- y_{1} \, \mathbf{a}_{3}$ | = | $a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a y_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{7}}$ | = | $- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}+a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{8}}$ | = | $- z_{1} \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a z_{1} \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{9}}$ | = | $y_{1} \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $a y_{1} \,\mathbf{\hat{x}}+a z_{1} \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{10}}$ | = | $- y_{1} \, \mathbf{a}_{1}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{1} \,\mathbf{\hat{x}}+a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{11}}$ | = | $\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{12}}$ | = | $- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{2}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a z_{1} \,\mathbf{\hat{y}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{13}}$ | = | $- x_{1} \, \mathbf{a}_{1}- y_{1} \, \mathbf{a}_{2}- z_{1} \, \mathbf{a}_{3}$ | = | $- a x_{1} \,\mathbf{\hat{x}}- a y_{1} \,\mathbf{\hat{y}}- a z_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{14}}$ | = | $\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{1} \, \mathbf{a}_{2}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a y_{1} \,\mathbf{\hat{y}}- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{15}}$ | = | $x_{1} \, \mathbf{a}_{1}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{1} \,\mathbf{\hat{x}}- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{16}}$ | = | $- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{1} \, \mathbf{a}_{3}$ | = | $- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a z_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{17}}$ | = | $- z_{1} \, \mathbf{a}_{1}- x_{1} \, \mathbf{a}_{2}- y_{1} \, \mathbf{a}_{3}$ | = | $- a z_{1} \,\mathbf{\hat{x}}- a x_{1} \,\mathbf{\hat{y}}- a y_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{18}}$ | = | $- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+y_{1} \, \mathbf{a}_{3}$ | = | $- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a y_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{19}}$ | = | $\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{1} \, \mathbf{a}_{2}- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{1} \,\mathbf{\hat{y}}- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{20}}$ | = | $z_{1} \, \mathbf{a}_{1}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a z_{1} \,\mathbf{\hat{x}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{21}}$ | = | $- y_{1} \, \mathbf{a}_{1}- z_{1} \, \mathbf{a}_{2}- x_{1} \, \mathbf{a}_{3}$ | = | $- a y_{1} \,\mathbf{\hat{x}}- a z_{1} \,\mathbf{\hat{y}}- a x_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{22}}$ | = | $y_{1} \, \mathbf{a}_{1}- \left(z_{1} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{1} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{1} \,\mathbf{\hat{x}}- a \left(z_{1} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{1} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{23}}$ | = | $- \left(y_{1} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{1} + \frac{1}{2}\right) \, \mathbf{a}_{2}+x_{1} \, \mathbf{a}_{3}$ | = | $- a \left(y_{1} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{1} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{1} \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{24}}$ | = | $\left(y_{1} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{1} \, \mathbf{a}_{2}- \left(x_{1} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{1} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a z_{1} \,\mathbf{\hat{y}}- a \left(x_{1} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C I |
| $\mathbf{B_{25}}$ | = | $x_{2} \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{y}}+a z_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{26}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{y}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{27}}$ | = | $- x_{2} \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{28}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a z_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{29}}$ | = | $z_{2} \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}+y_{2} \, \mathbf{a}_{3}$ | = | $a z_{2} \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}+a y_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{30}}$ | = | $\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}$ | = | $a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a y_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{31}}$ | = | $- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{32}}$ | = | $- z_{2} \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a z_{2} \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{33}}$ | = | $y_{2} \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{x}}+a z_{2} \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{34}}$ | = | $- y_{2} \, \mathbf{a}_{1}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{x}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{35}}$ | = | $\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{36}}$ | = | $- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a z_{2} \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{37}}$ | = | $- x_{2} \, \mathbf{a}_{1}- y_{2} \, \mathbf{a}_{2}- z_{2} \, \mathbf{a}_{3}$ | = | $- a x_{2} \,\mathbf{\hat{x}}- a y_{2} \,\mathbf{\hat{y}}- a z_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{38}}$ | = | $\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{2} \, \mathbf{a}_{2}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a y_{2} \,\mathbf{\hat{y}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{39}}$ | = | $x_{2} \, \mathbf{a}_{1}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{2} \,\mathbf{\hat{x}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{40}}$ | = | $- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{2} \, \mathbf{a}_{3}$ | = | $- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a z_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{41}}$ | = | $- z_{2} \, \mathbf{a}_{1}- x_{2} \, \mathbf{a}_{2}- y_{2} \, \mathbf{a}_{3}$ | = | $- a z_{2} \,\mathbf{\hat{x}}- a x_{2} \,\mathbf{\hat{y}}- a y_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{42}}$ | = | $- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+y_{2} \, \mathbf{a}_{3}$ | = | $- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a y_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{43}}$ | = | $\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{2} \, \mathbf{a}_{2}- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{2} \,\mathbf{\hat{y}}- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{44}}$ | = | $z_{2} \, \mathbf{a}_{1}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a z_{2} \,\mathbf{\hat{x}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{45}}$ | = | $- y_{2} \, \mathbf{a}_{1}- z_{2} \, \mathbf{a}_{2}- x_{2} \, \mathbf{a}_{3}$ | = | $- a y_{2} \,\mathbf{\hat{x}}- a z_{2} \,\mathbf{\hat{y}}- a x_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{46}}$ | = | $y_{2} \, \mathbf{a}_{1}- \left(z_{2} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{2} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{2} \,\mathbf{\hat{x}}- a \left(z_{2} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{2} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{47}}$ | = | $- \left(y_{2} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{2} + \frac{1}{2}\right) \, \mathbf{a}_{2}+x_{2} \, \mathbf{a}_{3}$ | = | $- a \left(y_{2} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{2} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{2} \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{48}}$ | = | $\left(y_{2} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{2} \, \mathbf{a}_{2}- \left(x_{2} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{2} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a z_{2} \,\mathbf{\hat{y}}- a \left(x_{2} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | C II |
| $\mathbf{B_{49}}$ | = | $x_{3} \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{50}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{51}}$ | = | $- x_{3} \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{52}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{53}}$ | = | $z_{3} \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $a z_{3} \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}+a y_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{54}}$ | = | $\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a y_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{55}}$ | = | $- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{56}}$ | = | $- z_{3} \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a z_{3} \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{57}}$ | = | $y_{3} \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{58}}$ | = | $- y_{3} \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{59}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{60}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{61}}$ | = | $- x_{3} \, \mathbf{a}_{1}- y_{3} \, \mathbf{a}_{2}- z_{3} \, \mathbf{a}_{3}$ | = | $- a x_{3} \,\mathbf{\hat{x}}- a y_{3} \,\mathbf{\hat{y}}- a z_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{62}}$ | = | $\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+y_{3} \, \mathbf{a}_{2}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a y_{3} \,\mathbf{\hat{y}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{63}}$ | = | $x_{3} \, \mathbf{a}_{1}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a x_{3} \,\mathbf{\hat{x}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{64}}$ | = | $- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+z_{3} \, \mathbf{a}_{3}$ | = | $- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a z_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{65}}$ | = | $- z_{3} \, \mathbf{a}_{1}- x_{3} \, \mathbf{a}_{2}- y_{3} \, \mathbf{a}_{3}$ | = | $- a z_{3} \,\mathbf{\hat{x}}- a x_{3} \,\mathbf{\hat{y}}- a y_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{66}}$ | = | $- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+y_{3} \, \mathbf{a}_{3}$ | = | $- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a y_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{67}}$ | = | $\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+x_{3} \, \mathbf{a}_{2}- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a x_{3} \,\mathbf{\hat{y}}- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{68}}$ | = | $z_{3} \, \mathbf{a}_{1}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a z_{3} \,\mathbf{\hat{x}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{69}}$ | = | $- y_{3} \, \mathbf{a}_{1}- z_{3} \, \mathbf{a}_{2}- x_{3} \, \mathbf{a}_{3}$ | = | $- a y_{3} \,\mathbf{\hat{x}}- a z_{3} \,\mathbf{\hat{y}}- a x_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{70}}$ | = | $y_{3} \, \mathbf{a}_{1}- \left(z_{3} - \frac{1}{2}\right) \, \mathbf{a}_{2}+\left(x_{3} + \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a y_{3} \,\mathbf{\hat{x}}- a \left(z_{3} - \frac{1}{2}\right) \,\mathbf{\hat{y}}+a \left(x_{3} + \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{71}}$ | = | $- \left(y_{3} - \frac{1}{2}\right) \, \mathbf{a}_{1}+\left(z_{3} + \frac{1}{2}\right) \, \mathbf{a}_{2}+x_{3} \, \mathbf{a}_{3}$ | = | $- a \left(y_{3} - \frac{1}{2}\right) \,\mathbf{\hat{x}}+a \left(z_{3} + \frac{1}{2}\right) \,\mathbf{\hat{y}}+a x_{3} \,\mathbf{\hat{z}}$ | (24d) | N I |
| $\mathbf{B_{72}}$ | = | $\left(y_{3} + \frac{1}{2}\right) \, \mathbf{a}_{1}+z_{3} \, \mathbf{a}_{2}- \left(x_{3} - \frac{1}{2}\right) \, \mathbf{a}_{3}$ | = | $a \left(y_{3} + \frac{1}{2}\right) \,\mathbf{\hat{x}}+a z_{3} \,\mathbf{\hat{y}}- a \left(x_{3} - \frac{1}{2}\right) \,\mathbf{\hat{z}}$ | (24d) | N I |
References
- U. Drück and A. Kutoglu, Experimental difference densities of hexacyanobenzene at 120 K. Refinement of electron density distributions with charge-cloud models XII. Comparison with results of multipole refinement. I. 166, 233–244 (1984), doi:10.1524/zkri.1984.166.3-4.233.
Found in
- National Library of Medicine PubChem. Hexacyanobenzene.
First cited in
- N. Anderson, M. J. Mehl, H. Eckert, S. Divilov, X. Campilongo, S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 5. Submitted to Computational Materials Science (2026).
Geometry files
Prototype Generator
aflow --proto=A2B_cP72_205_2d_d --params=$a,x_{1},y_{1},z_{1},x_{2},y_{2},z_{2},x_{3},y_{3},z_{3}$